mdmodulesnotifiers.h File Reference

#include <cstdint>
#include <optional>
#include <string>
#include <vector>
#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/matrix.h"
#include "gromacs/mdrunutility/mdmodulesnotifier.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/gmxmpi.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/vectypes.h"

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Description

Declares gmx::MDModulesNotifiers.

Author

Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes
struct	gmx::MDModulesCheckpointReadingDataOnMain
	Provides the MDModules with the checkpointed data on the main rank. More...
struct	gmx::MDModulesCheckpointReadingBroadcast
	Provides the MDModules with the communication record to broadcast. More...
struct	gmx::MDModulesWriteCheckpointData
	Writing the MDModules data to a checkpoint file. More...
struct	gmx::MDModulesAtomsRedistributedSignal
	Notification that atoms may have been redistributed. More...
struct	gmx::MDModulesPairlistConstructedSignal
	Notification that the atom pair list has be (re)constructed. More...
struct	gmx::MDModulesEnergyOutputToDensityFittingRequestChecker
	Check if module outputs energy to a specific field. More...
struct	gmx::MDModulesEnergyOutputToQMMMRequestChecker
	Check if QMMM module outputs energy to a specific field. More...
struct	gmx::MDModulesEnergyOutputToNNPotRequestChecker
	Check if NNPot module outputs energy to a specific field. More...
struct	gmx::MDModulesDirectProvider
	Indicates whether an MD module is a direct (short-range coulomb interactions) provider. More...
class	gmx::EnergyCalculationFrequencyErrors
	Collect errors for the energy calculation frequency. More...
struct	gmx::SimulationTimeStep
	Provides the simulation time step in ps. More...
struct	gmx::CoordinatesAndBoxPreprocessed
	Provides coordinates and simulation box. More...
struct	gmx::MdRunInputFilename
	Mdrun input filename. More...
struct	gmx::EdrOutputFilename
	Energy trajectory output filename from Mdrun. More...
struct	gmx::QMInputFileName
	Notification for QM program input filename provided by user as command-line argument for grompp. More...
struct	gmx::PlumedInputFilename
	Notification for the optional plumed input filename provided by user as command-line argument for mdrun. More...
struct	gmx::EnsembleTemperature
	Provides the constant ensemble temperature. More...
struct	gmx::MdModulesCoulombTypeInfo
	Provides Coulomb interaction type info to MD modules. More...
struct	gmx::MDModulesNotifiers
	Group of notifers to organize that MDModules can receive callbacks they subscribe to. More...